Application of combined open shell Hartree-Fook-Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals
DOI10.1007/S10910-009-9569-6zbMATH Open1222.92068OpenAlexW1994460806MaRDI QIDQ848155FDOQ848155
Authors: I. I. Guseinov, Z. Andıç, Bahtiyar A. Mamedov 
Publication date: 2 March 2010
Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1007/s10910-009-9569-6
Recommendations
- Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
- Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
- Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
- scientific article; zbMATH DE number 6101409
- Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices
Computing methodologies and applications (68U99) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)
Cites Work
- On the eigenfunctions of many-particle systems in quantum mechanics
- Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
- Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
- Calculation of multicenter nuclear attraction and electron repulsion integrals over Slater orbitals by Fourier transform method using Gegenbauer polynomials
- Convergence of translation formulas for the computation of multicenter integrals over Slater orbitals
Cited In (6)
- A review on the derivation of the spin-restricted Hartree-Fock (RHF) self-consistent field (SCF) equations for open-shell systems. Description of different methods to handle the off-diagonal multipliers coupling closed and open shells
- On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions
- Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices
- Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
- Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
- Addition theorem of Slater type orbitals: a numerical evaluation of Barnett–Coulson/Löwdin functions
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